REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dgr_1_A DATA FIRST_RESID 99 DATA SEQUENCE GSSGSSGGQT TIQVRVPYRV VGLVVGPKGA TIKRIQQRTH TYIVTPGRDK DATA SEQUENCE EPVFAVTGMP ENVDRAREEI EAHITLRSGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 99 G C 0.000 174.900 174.900 -0.000 0.000 0.946 99 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 100 S N -1.137 114.563 115.700 -0.000 0.000 2.979 100 S HA 0.449 4.919 4.470 -0.000 0.000 0.243 100 S C -0.014 174.586 174.600 -0.001 0.000 1.036 100 S CA 0.135 58.334 58.200 -0.000 0.000 0.846 100 S CB 0.602 63.802 63.200 -0.001 0.000 0.806 100 S HN 0.127 8.437 8.310 -0.000 0.000 0.568 101 S N -1.339 114.360 115.700 -0.001 0.000 2.569 101 S HA 0.163 4.632 4.470 -0.001 0.000 0.280 101 S C -1.417 173.183 174.600 -0.001 0.000 1.111 101 S CA -0.534 57.665 58.200 -0.001 0.000 0.887 101 S CB 1.868 65.067 63.200 -0.001 0.000 1.095 101 S HN -0.374 7.936 8.310 -0.001 0.000 0.476 102 G N 1.787 110.586 108.800 -0.001 0.000 2.565 102 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.156 102 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.156 102 G C -1.325 173.574 174.900 -0.002 0.000 1.074 102 G CA -0.520 44.580 45.100 -0.001 0.000 0.804 102 G HN 0.444 8.734 8.290 -0.001 0.000 0.496 103 S N -0.431 115.268 115.700 -0.002 0.000 2.543 103 S HA 0.221 4.690 4.470 -0.002 0.000 0.271 103 S C -0.778 173.821 174.600 -0.003 0.000 1.148 103 S CA -0.422 57.777 58.200 -0.002 0.000 0.914 103 S CB 1.014 64.213 63.200 -0.001 0.000 1.096 103 S HN -0.300 8.009 8.310 -0.002 0.000 0.471 104 S N 5.192 120.890 115.700 -0.003 0.000 2.399 104 S HA 0.340 4.807 4.470 -0.004 0.000 0.301 104 S C -0.713 173.884 174.600 -0.005 0.000 1.093 104 S CA -0.334 57.863 58.200 -0.004 0.000 1.077 104 S CB -0.344 62.853 63.200 -0.005 0.000 0.980 104 S HN 0.344 8.652 8.310 -0.003 0.000 0.494 105 G N 4.843 113.640 108.800 -0.005 0.000 2.177 105 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.202 105 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.202 105 G C -1.602 173.296 174.900 -0.003 0.000 1.581 105 G CA 0.619 45.716 45.100 -0.005 0.000 0.983 105 G HN 0.067 8.354 8.290 -0.004 0.000 0.689 106 G N 1.277 110.075 108.800 -0.003 0.000 2.613 106 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 106 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.218 106 G C -0.119 174.783 174.900 0.002 0.000 1.508 106 G CA 0.225 45.325 45.100 -0.000 0.000 0.788 106 G HN 0.047 8.335 8.290 -0.004 0.000 0.603 107 Q N 0.641 120.442 119.800 0.003 0.000 2.967 107 Q HA -0.171 4.175 4.340 0.010 0.000 0.201 107 Q C -0.738 175.266 176.000 0.007 0.000 1.148 107 Q CA 0.223 56.030 55.803 0.007 0.000 1.177 107 Q CB 1.020 29.764 28.738 0.010 0.000 1.323 107 Q HN -0.042 8.229 8.270 0.001 0.000 0.676 108 T N -1.275 113.286 114.554 0.013 0.000 2.864 108 T HA 0.272 4.627 4.350 0.008 0.000 0.299 108 T C -1.951 172.761 174.700 0.020 0.000 1.166 108 T CA -0.981 61.127 62.100 0.013 0.000 1.007 108 T CB 2.143 71.019 68.868 0.014 0.000 1.219 108 T HN 0.516 8.647 8.240 0.017 0.119 0.506 109 T N 5.730 120.296 114.554 0.020 0.000 2.881 109 T HA 0.879 5.438 4.350 0.039 -0.185 0.291 109 T C -0.811 173.908 174.700 0.032 0.000 0.990 109 T CA -0.385 61.732 62.100 0.029 0.000 0.976 109 T CB 1.557 70.438 68.868 0.022 0.000 0.970 109 T HN 0.052 8.301 8.240 0.015 0.000 0.438 110 I N 1.087 121.683 120.570 0.042 0.000 2.648 110 I HA 0.469 4.660 4.170 0.035 0.000 0.304 110 I C -1.799 174.352 176.117 0.058 0.000 1.009 110 I CA -1.992 59.333 61.300 0.042 0.000 1.114 110 I CB 2.805 40.828 38.000 0.037 0.000 1.293 110 I HN 0.648 8.888 8.210 0.050 0.000 0.449 111 Q N 3.141 122.974 119.800 0.055 0.000 2.400 111 Q HA 0.417 4.959 4.340 0.088 -0.149 0.255 111 Q C -0.600 175.448 176.000 0.081 0.000 1.008 111 Q CA -1.575 54.271 55.803 0.071 0.000 0.841 111 Q CB 0.548 29.319 28.738 0.055 0.000 1.220 111 Q HN 0.180 8.476 8.270 0.045 0.000 0.474 112 V N 5.371 125.353 119.914 0.113 0.000 2.614 112 V HA -0.057 4.106 4.120 0.072 0.000 0.291 112 V C -1.238 174.941 176.094 0.141 0.000 1.049 112 V CA -0.435 61.930 62.300 0.109 0.000 1.038 112 V CB 0.737 32.619 31.823 0.098 0.000 0.980 112 V HN 0.550 8.823 8.190 0.139 0.000 0.481 113 R N 7.379 127.941 120.500 0.102 0.000 2.255 113 R HA 0.107 4.524 4.340 0.128 0.000 0.326 113 R C -1.045 175.321 176.300 0.111 0.000 0.986 113 R CA -0.691 55.473 56.100 0.107 0.000 0.847 113 R CB 0.845 31.188 30.300 0.071 0.000 1.111 113 R HN 0.181 8.495 8.270 0.073 0.000 0.452 114 V N 2.328 122.334 119.914 0.155 0.000 3.007 114 V HA 0.592 4.768 4.120 0.094 0.000 0.311 114 V C -2.497 173.683 176.094 0.143 0.000 1.120 114 V CA -4.666 57.718 62.300 0.139 0.000 0.980 114 V CB 2.223 34.145 31.823 0.165 0.000 1.033 114 V HN -0.367 7.934 8.190 0.184 0.000 0.429 115 P HA 0.157 4.656 4.420 0.131 0.000 0.271 115 P C 0.088 177.480 177.300 0.153 0.000 1.220 115 P CA -0.403 62.771 63.100 0.125 0.000 0.768 115 P CB 1.017 32.771 31.700 0.091 0.000 0.848 116 Y N 7.234 127.569 120.300 0.058 0.000 2.348 116 Y HA -0.573 4.015 4.550 0.064 0.000 0.285 116 Y C 1.379 177.309 175.900 0.051 0.000 1.173 116 Y CA 3.953 62.084 58.100 0.052 0.000 1.263 116 Y CB 0.233 38.710 38.460 0.028 0.000 0.974 116 Y HN 0.576 9.025 8.280 0.281 0.000 0.547 117 R N -2.171 118.421 120.500 0.153 0.000 2.073 117 R HA -0.242 4.160 4.340 0.103 0.000 0.229 117 R C 2.039 178.351 176.300 0.021 0.000 1.120 117 R CA 3.068 59.220 56.100 0.087 0.000 0.967 117 R CB -0.446 29.905 30.300 0.085 0.000 0.862 117 R HN 0.015 8.327 8.270 0.175 0.063 0.436 118 V N -0.473 119.460 119.914 0.032 0.000 2.591 118 V HA -0.244 3.878 4.120 0.005 0.000 0.249 118 V C 1.328 177.428 176.094 0.009 0.000 1.053 118 V CA 2.019 64.330 62.300 0.019 0.000 1.068 118 V CB -0.426 31.419 31.823 0.037 0.000 0.689 118 V HN -0.083 8.047 8.190 0.058 0.095 0.462 119 V N 0.981 120.909 119.914 0.023 0.000 2.225 119 V HA -0.568 3.726 4.120 0.290 0.000 0.252 119 V C 2.043 178.143 176.094 0.010 0.000 1.055 119 V CA 4.222 66.569 62.300 0.078 0.000 1.032 119 V CB -1.349 30.404 31.823 -0.117 0.000 0.655 119 V HN 0.157 8.360 8.190 0.022 0.000 0.458 120 G N -3.388 105.343 108.800 -0.116 0.000 2.606 120 G HA2 -0.390 3.522 3.960 -0.080 0.000 0.223 120 G HA3 -0.390 3.508 3.960 -0.103 0.000 0.223 120 G C 1.716 176.583 174.900 -0.054 0.000 1.106 120 G CA 2.340 47.388 45.100 -0.087 0.000 0.745 120 G HN -0.214 7.937 8.290 -0.232 0.000 0.597 121 L N 0.123 121.310 121.223 -0.060 0.000 2.072 121 L HA -0.326 3.952 4.340 -0.102 0.000 0.205 121 L C 1.714 178.500 176.870 -0.140 0.000 1.079 121 L CA 2.220 57.001 54.840 -0.099 0.000 0.752 121 L CB -0.437 41.565 42.059 -0.096 0.000 0.906 121 L HN -0.548 7.514 8.230 -0.052 0.137 0.436 122 V N -1.468 118.396 119.914 -0.082 0.000 2.229 122 V HA -0.396 3.668 4.120 -0.094 0.000 0.243 122 V C 2.435 178.506 176.094 -0.038 0.000 1.042 122 V CA 1.963 64.215 62.300 -0.080 0.000 1.000 122 V CB -0.649 31.063 31.823 -0.185 0.000 0.637 122 V HN -0.166 7.912 8.190 -0.038 0.089 0.446 123 V N -3.377 116.582 119.914 0.075 0.000 2.278 123 V HA -0.498 3.715 4.120 0.154 0.000 0.251 123 V C 0.683 176.789 176.094 0.019 0.000 1.062 123 V CA 3.151 65.517 62.300 0.110 0.000 1.038 123 V CB -0.162 31.743 31.823 0.136 0.000 0.646 123 V HN -0.385 7.896 8.190 0.151 0.000 0.447 124 G N -3.796 104.993 108.800 -0.018 0.000 2.795 124 G HA2 -0.239 3.685 3.960 -0.060 0.000 0.664 124 G HA3 -0.239 3.695 3.960 -0.044 0.000 0.664 124 G C -2.675 172.209 174.900 -0.026 0.000 1.381 124 G CA -1.045 44.031 45.100 -0.040 0.000 0.853 124 G HN -0.657 7.620 8.290 -0.020 0.000 0.545 125 P HA -0.232 4.175 4.420 -0.021 0.000 0.243 125 P C -1.043 176.248 177.300 -0.015 0.000 1.134 125 P CA 0.821 63.908 63.100 -0.022 0.000 1.109 125 P CB -0.638 31.048 31.700 -0.023 0.000 1.140 126 K N 0.556 120.949 120.400 -0.012 0.000 3.035 126 K HA -0.351 3.965 4.320 -0.007 0.000 0.262 126 K C -0.230 176.366 176.600 -0.007 0.000 1.024 126 K CA 0.176 56.458 56.287 -0.008 0.000 0.748 126 K CB -1.876 30.619 32.500 -0.008 0.000 1.247 126 K HN 0.288 8.530 8.250 -0.013 0.000 0.482 127 G N -3.379 105.419 108.800 -0.003 0.000 2.623 127 G HA2 -0.400 3.766 3.960 0.012 0.000 0.281 127 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.281 127 G C -1.647 173.246 174.900 -0.011 0.000 1.087 127 G CA 0.270 45.370 45.100 -0.000 0.000 1.244 127 G HN -0.011 8.169 8.290 -0.002 0.109 0.544 128 A N 0.408 123.218 122.820 -0.016 0.000 2.141 128 A HA 0.419 4.726 4.320 -0.021 0.000 0.201 128 A C 0.139 177.707 177.584 -0.026 0.000 1.344 128 A CA 0.564 52.587 52.037 -0.022 0.000 0.971 128 A CB 1.606 20.591 19.000 -0.024 0.000 1.035 128 A HN -0.472 7.669 8.150 -0.016 0.000 0.480 129 T N 0.255 114.792 114.554 -0.028 0.000 3.021 129 T HA 0.073 4.409 4.350 -0.023 0.000 0.245 129 T C 1.813 176.510 174.700 -0.006 0.000 1.028 129 T CA 2.677 64.761 62.100 -0.027 0.000 1.139 129 T CB 1.087 69.913 68.868 -0.069 0.000 0.884 129 T HN -0.694 7.530 8.240 -0.028 0.000 0.457 130 I N 2.135 122.701 120.570 -0.005 0.000 2.454 130 I HA -0.376 3.786 4.170 -0.014 0.000 0.254 130 I C -0.188 175.915 176.117 -0.023 0.000 1.156 130 I CA 1.524 62.821 61.300 -0.006 0.000 1.433 130 I CB -0.045 37.974 38.000 0.031 0.000 1.082 130 I HN -0.666 7.540 8.210 -0.006 0.000 0.432 131 K N -1.644 118.740 120.400 -0.027 0.000 2.148 131 K HA -0.388 3.897 4.320 -0.058 0.000 0.204 131 K C 1.904 178.470 176.600 -0.057 0.000 1.050 131 K CA 3.383 59.642 56.287 -0.046 0.000 0.942 131 K CB -0.331 32.144 32.500 -0.041 0.000 0.724 131 K HN 0.309 8.510 8.250 -0.019 0.037 0.446 132 R N -0.990 119.483 120.500 -0.044 0.000 2.075 132 R HA -0.249 4.055 4.340 -0.061 0.000 0.232 132 R C 2.341 178.599 176.300 -0.070 0.000 1.126 132 R CA 2.596 58.666 56.100 -0.051 0.000 0.963 132 R CB -0.488 29.796 30.300 -0.028 0.000 0.858 132 R HN -0.532 7.587 8.270 -0.031 0.132 0.435 133 I N 0.119 120.654 120.570 -0.058 0.000 2.099 133 I HA -0.577 3.548 4.170 -0.075 0.000 0.239 133 I C 2.553 178.616 176.117 -0.091 0.000 1.066 133 I CA 3.960 65.216 61.300 -0.073 0.000 1.324 133 I CB -0.464 37.492 38.000 -0.073 0.000 1.037 133 I HN -0.678 7.509 8.210 -0.039 0.000 0.401 134 Q N -1.764 117.985 119.800 -0.085 0.000 2.217 134 Q HA -0.434 3.869 4.340 -0.062 0.000 0.209 134 Q C 2.665 178.574 176.000 -0.151 0.000 0.988 134 Q CA 3.370 59.118 55.803 -0.092 0.000 0.878 134 Q CB -0.314 28.363 28.738 -0.103 0.000 0.909 134 Q HN -0.433 7.794 8.270 -0.073 0.000 0.424 135 Q N -1.925 117.758 119.800 -0.196 0.000 2.036 135 Q HA -0.199 3.875 4.340 -0.443 0.000 0.195 135 Q C 1.984 177.687 176.000 -0.494 0.000 0.971 135 Q CA 2.216 57.806 55.803 -0.354 0.000 0.826 135 Q CB -0.085 28.518 28.738 -0.226 0.000 0.896 135 Q HN -0.780 7.266 8.270 -0.147 0.137 0.449 136 R N -2.025 118.327 120.500 -0.245 0.000 2.200 136 R HA -0.180 4.073 4.340 -0.146 0.000 0.234 136 R C 1.891 178.131 176.300 -0.100 0.000 1.127 136 R CA 2.385 58.393 56.100 -0.154 0.000 0.989 136 R CB -0.013 30.237 30.300 -0.084 0.000 0.869 136 R HN 0.202 8.367 8.270 -0.176 0.000 0.459 137 T N -6.491 107.998 114.554 -0.108 0.000 3.001 137 T HA 0.025 4.398 4.350 0.039 0.000 0.251 137 T C -0.298 174.453 174.700 0.086 0.000 1.040 137 T CA -0.108 61.991 62.100 -0.002 0.000 0.985 137 T CB 2.057 70.918 68.868 -0.012 0.000 1.011 137 T HN 0.126 8.233 8.240 -0.151 0.042 0.509 138 H N -1.221 117.850 119.070 0.002 0.000 2.677 138 H HA -0.262 4.370 4.556 0.008 -0.071 0.321 138 H C -1.157 174.189 175.328 0.029 0.000 1.171 138 H CA 1.403 57.458 56.048 0.012 0.000 1.139 138 H CB -2.391 27.379 29.762 0.013 0.000 1.515 138 H HN -0.604 7.294 8.280 -0.283 0.212 0.423 139 T N -6.719 107.888 114.554 0.088 0.000 2.888 139 T HA 0.268 4.700 4.350 0.138 0.000 0.288 139 T C -2.006 172.759 174.700 0.109 0.000 1.063 139 T CA -1.987 60.177 62.100 0.107 0.000 1.010 139 T CB 3.061 71.978 68.868 0.082 0.000 1.214 139 T HN -0.431 7.714 8.240 0.022 0.108 0.533 140 Y N 3.058 123.382 120.300 0.039 0.000 2.700 140 Y HA 0.181 4.861 4.550 0.036 -0.109 0.333 140 Y C -1.565 174.364 175.900 0.048 0.000 1.036 140 Y CA -1.087 57.036 58.100 0.039 0.000 1.287 140 Y CB 0.513 38.994 38.460 0.035 0.000 1.132 140 Y HN -0.127 8.301 8.280 0.247 0.000 0.510 141 I N 7.988 128.566 120.570 0.013 0.000 2.342 141 I HA 0.351 4.827 4.170 0.170 -0.204 0.291 141 I C -0.659 175.512 176.117 0.089 0.000 1.010 141 I CA -0.353 61.005 61.300 0.096 0.000 1.308 141 I CB 1.021 39.064 38.000 0.072 0.000 1.400 141 I HN 0.151 8.587 8.210 -0.129 -0.304 0.488 142 V N 9.640 129.665 119.914 0.184 0.000 2.459 142 V HA 0.353 4.530 4.120 0.094 0.000 0.295 142 V C -1.085 175.040 176.094 0.052 0.000 1.029 142 V CA -1.930 60.452 62.300 0.136 0.000 0.874 142 V CB 2.484 34.415 31.823 0.180 0.000 0.985 142 V HN 1.002 9.211 8.190 0.214 0.110 0.438 143 T N 5.617 120.156 114.554 -0.024 0.000 2.910 143 T HA 0.359 4.406 4.350 -0.504 0.000 0.293 143 T C -1.143 173.419 174.700 -0.229 0.000 1.015 143 T CA -2.910 59.054 62.100 -0.227 0.000 1.094 143 T CB 0.109 68.898 68.868 -0.131 0.000 0.968 143 T HN 0.096 8.341 8.240 0.009 0.000 0.521 144 P HA 0.097 4.431 4.420 -0.143 0.000 0.282 144 P C -0.409 176.819 177.300 -0.119 0.000 1.286 144 P CA -0.496 62.478 63.100 -0.209 0.000 0.777 144 P CB 0.787 32.339 31.700 -0.246 0.000 1.184 145 G N -1.960 106.805 108.800 -0.059 0.000 2.535 145 G HA2 0.072 4.017 3.960 -0.026 0.000 0.282 145 G HA3 0.072 4.025 3.960 -0.011 0.000 0.282 145 G C 0.558 175.463 174.900 0.008 0.000 1.350 145 G CA -0.560 44.526 45.100 -0.022 0.000 1.039 145 G HN 0.069 8.328 8.290 -0.052 0.000 0.509 146 R N -3.019 117.496 120.500 0.025 0.000 2.156 146 R HA 0.013 4.410 4.340 0.094 0.000 0.207 146 R C 0.161 176.501 176.300 0.067 0.000 1.040 146 R CA 0.980 57.117 56.100 0.062 0.000 1.013 146 R CB 0.460 30.785 30.300 0.042 0.000 0.931 146 R HN -0.070 8.208 8.270 0.013 0.000 0.465 147 D N -0.050 120.367 120.400 0.028 0.000 2.755 147 D HA 0.148 4.784 4.640 -0.008 0.000 0.257 147 D C -1.576 174.723 176.300 -0.001 0.000 1.291 147 D CA -0.234 53.769 54.000 0.004 0.000 0.836 147 D CB -0.170 40.627 40.800 -0.005 0.000 1.059 147 D HN -0.060 8.322 8.370 0.020 0.000 0.486 148 K N -0.809 119.601 120.400 0.017 0.000 2.433 148 K HA 0.214 4.534 4.320 -0.001 0.000 0.252 148 K C -1.256 175.364 176.600 0.032 0.000 1.015 148 K CA -1.081 55.212 56.287 0.011 0.000 0.860 148 K CB 2.547 35.049 32.500 0.003 0.000 1.359 148 K HN -0.393 7.806 8.250 0.045 0.078 0.452 149 E N 0.945 121.159 120.200 0.023 0.000 2.392 149 E HA 0.098 4.479 4.350 0.053 0.000 0.264 149 E C -1.395 175.243 176.600 0.065 0.000 1.024 149 E CA -1.735 54.692 56.400 0.045 0.000 0.903 149 E CB -0.659 29.059 29.700 0.029 0.000 0.963 149 E HN 0.075 8.441 8.360 0.010 0.000 0.432 150 P HA 0.024 4.451 4.420 0.013 0.000 0.267 150 P C -2.076 175.260 177.300 0.059 0.000 1.328 150 P CA -0.055 63.102 63.100 0.095 0.000 0.990 150 P CB -0.749 31.071 31.700 0.200 0.000 1.168 151 V N 2.384 122.277 119.914 -0.034 0.000 2.577 151 V HA 0.204 4.543 4.120 0.133 -0.139 0.294 151 V C -1.191 174.875 176.094 -0.046 0.000 1.052 151 V CA -1.070 61.248 62.300 0.030 0.000 0.891 151 V CB 3.449 35.292 31.823 0.034 0.000 1.017 151 V HN -0.537 7.572 8.190 -0.135 0.000 0.436 152 F N 6.563 126.529 119.950 0.026 0.000 2.399 152 F HA 0.115 4.778 4.527 0.027 -0.119 0.342 152 F C -0.489 175.331 175.800 0.033 0.000 1.106 152 F CA -0.409 57.606 58.000 0.026 0.000 1.196 152 F CB 2.323 41.333 39.000 0.018 0.000 1.163 152 F HN -0.081 8.490 8.300 0.453 0.000 0.547 153 A N 2.238 125.173 122.820 0.192 0.000 2.287 153 A HA 0.596 5.122 4.320 0.125 -0.132 0.317 153 A C -1.790 175.894 177.584 0.167 0.000 1.220 153 A CA -1.629 50.494 52.037 0.143 0.000 0.835 153 A CB 2.102 21.160 19.000 0.096 0.000 1.180 153 A HN 0.560 8.813 8.150 0.172 0.000 0.500 154 V N 6.014 126.009 119.914 0.135 0.000 2.409 154 V HA 0.467 4.859 4.120 0.160 -0.176 0.291 154 V C -0.864 175.295 176.094 0.108 0.000 1.020 154 V CA -1.547 60.830 62.300 0.128 0.000 0.848 154 V CB 1.929 33.807 31.823 0.091 0.000 0.990 154 V HN 0.714 8.971 8.190 0.113 0.000 0.430 155 T N 8.838 123.474 114.554 0.137 0.000 2.770 155 T HA 0.171 4.680 4.350 0.061 -0.122 0.283 155 T C -1.388 173.370 174.700 0.096 0.000 0.988 155 T CA -0.089 62.066 62.100 0.091 0.000 0.957 155 T CB 1.030 69.925 68.868 0.044 0.000 0.930 155 T HN 0.436 8.688 8.240 0.200 0.108 0.443 156 G N 4.792 113.629 108.800 0.062 0.000 2.317 156 G HA2 0.080 4.074 3.960 0.056 0.000 0.293 156 G HA3 0.080 4.083 3.960 0.072 0.000 0.293 156 G C -2.277 172.647 174.900 0.039 0.000 1.287 156 G CA 0.007 45.142 45.100 0.059 0.000 0.850 156 G HN 0.750 9.068 8.290 0.047 0.000 0.515 157 M N -0.676 118.945 119.600 0.035 0.000 2.243 157 M HA -0.035 4.457 4.480 0.019 0.000 0.309 157 M C -0.300 176.013 176.300 0.023 0.000 1.050 157 M CA -1.666 53.648 55.300 0.024 0.000 1.139 157 M CB -1.229 31.384 32.600 0.021 0.000 1.457 157 M HN 0.327 8.642 8.290 0.042 0.000 0.440 158 P HA -0.029 4.400 4.420 0.016 0.000 0.239 158 P C -1.218 176.090 177.300 0.013 0.000 1.184 158 P CA 1.378 64.487 63.100 0.014 0.000 0.760 158 P CB -0.218 31.488 31.700 0.010 0.000 0.884 159 E N -4.158 116.050 120.200 0.014 0.000 2.421 159 E HA 0.001 4.357 4.350 0.009 0.000 0.209 159 E C 0.772 177.382 176.600 0.016 0.000 0.871 159 E CA 0.329 56.736 56.400 0.012 0.000 1.064 159 E CB -0.019 29.687 29.700 0.010 0.000 1.075 159 E HN 0.033 8.303 8.360 0.016 0.100 0.513 160 N N -0.205 118.510 118.700 0.025 0.000 2.258 160 N HA -0.041 4.718 4.740 0.031 0.000 0.183 160 N C 1.910 177.438 175.510 0.030 0.000 1.029 160 N CA 2.528 55.598 53.050 0.034 0.000 0.857 160 N CB 0.059 38.577 38.487 0.051 0.000 1.008 160 N HN -0.841 7.452 8.380 0.025 0.103 0.433 161 V N -2.866 117.068 119.914 0.034 0.000 2.453 161 V HA -0.441 3.704 4.120 0.041 0.000 0.252 161 V C 1.220 177.326 176.094 0.020 0.000 1.068 161 V CA 3.900 66.221 62.300 0.035 0.000 1.070 161 V CB -0.927 30.921 31.823 0.041 0.000 0.664 161 V HN -0.457 7.755 8.190 0.036 0.000 0.461 162 D N -2.583 117.826 120.400 0.014 0.000 2.277 162 D HA -0.208 4.436 4.640 0.006 0.000 0.208 162 D C 1.379 177.676 176.300 -0.006 0.000 0.962 162 D CA 2.708 56.711 54.000 0.005 0.000 0.865 162 D CB 0.091 40.894 40.800 0.006 0.000 0.939 162 D HN 0.056 8.412 8.370 0.017 0.024 0.510 163 R N -1.052 119.446 120.500 -0.004 0.000 2.093 163 R HA -0.138 4.191 4.340 -0.018 0.000 0.224 163 R C 2.058 178.339 176.300 -0.031 0.000 1.101 163 R CA 2.168 58.260 56.100 -0.014 0.000 0.979 163 R CB -0.069 30.230 30.300 -0.003 0.000 0.877 163 R HN -0.232 7.871 8.270 0.005 0.170 0.441 164 A N -1.083 121.722 122.820 -0.027 0.000 1.929 164 A HA -0.162 4.119 4.320 -0.065 0.000 0.216 164 A C 1.553 179.093 177.584 -0.073 0.000 1.176 164 A CA 2.851 54.858 52.037 -0.050 0.000 0.628 164 A CB -0.723 18.260 19.000 -0.030 0.000 0.816 164 A HN 0.020 8.164 8.150 -0.009 0.000 0.444 165 R N -1.169 119.303 120.500 -0.048 0.000 2.103 165 R HA -0.404 3.896 4.340 -0.065 0.000 0.242 165 R C 1.808 178.062 176.300 -0.077 0.000 1.142 165 R CA 3.615 59.683 56.100 -0.053 0.000 0.960 165 R CB -0.261 30.027 30.300 -0.019 0.000 0.858 165 R HN -0.590 7.664 8.270 -0.026 0.000 0.439 166 E N -1.908 118.251 120.200 -0.068 0.000 2.058 166 E HA -0.345 3.967 4.350 -0.064 0.000 0.194 166 E C 2.785 179.310 176.600 -0.125 0.000 0.997 166 E CA 2.894 59.248 56.400 -0.077 0.000 0.801 166 E CB -0.865 28.799 29.700 -0.059 0.000 0.746 166 E HN -0.631 7.693 8.360 -0.053 0.004 0.450 167 E N -0.803 119.304 120.200 -0.155 0.000 2.058 167 E HA -0.270 3.927 4.350 -0.255 0.000 0.194 167 E C 2.606 178.985 176.600 -0.368 0.000 0.997 167 E CA 2.318 58.566 56.400 -0.254 0.000 0.801 167 E CB -0.476 29.087 29.700 -0.227 0.000 0.746 167 E HN -0.882 7.404 8.360 -0.123 0.000 0.450 168 I N 0.085 120.491 120.570 -0.273 0.000 2.091 168 I HA -0.525 3.474 4.170 -0.285 0.000 0.239 168 I C 2.810 178.809 176.117 -0.196 0.000 1.061 168 I CA 4.160 65.298 61.300 -0.270 0.000 1.317 168 I CB -0.030 37.799 38.000 -0.285 0.000 1.031 168 I HN 0.019 8.103 8.210 -0.210 0.000 0.401 169 E N -1.630 118.487 120.200 -0.139 0.000 2.153 169 E HA -0.327 3.992 4.350 -0.051 0.000 0.194 169 E C 2.599 179.157 176.600 -0.071 0.000 0.988 169 E CA 2.876 59.231 56.400 -0.076 0.000 0.811 169 E CB -0.417 29.253 29.700 -0.049 0.000 0.746 169 E HN -0.288 7.991 8.360 -0.134 0.000 0.466 170 A N 0.635 123.379 122.820 -0.128 0.000 1.917 170 A HA -0.349 3.930 4.320 -0.069 0.000 0.219 170 A C 1.646 179.196 177.584 -0.055 0.000 1.182 170 A CA 3.049 55.016 52.037 -0.117 0.000 0.633 170 A CB -0.972 17.919 19.000 -0.182 0.000 0.819 170 A HN 0.188 8.133 8.150 -0.165 0.106 0.448 171 H N -2.507 116.528 119.070 -0.060 0.000 2.422 171 H HA -0.325 4.203 4.556 -0.047 0.000 0.298 171 H C 1.276 176.579 175.328 -0.041 0.000 1.098 171 H CA 1.991 58.005 56.048 -0.056 0.000 1.315 171 H CB -0.149 29.567 29.762 -0.078 0.000 1.382 171 H HN -0.742 7.386 8.280 -0.241 0.008 0.523 172 I N -4.541 116.077 120.570 0.081 0.000 2.236 172 I HA -0.351 3.845 4.170 0.044 0.000 0.249 172 I C 1.041 177.178 176.117 0.034 0.000 1.102 172 I CA 2.300 63.626 61.300 0.044 0.000 1.365 172 I CB 0.016 38.031 38.000 0.024 0.000 1.051 172 I HN -0.397 7.707 8.210 0.054 0.139 0.420 173 T N -3.044 111.528 114.554 0.030 0.000 2.976 173 T HA -0.110 4.250 4.350 0.018 0.000 0.257 173 T C 0.079 174.796 174.700 0.027 0.000 1.051 173 T CA 1.562 63.674 62.100 0.021 0.000 1.141 173 T CB 0.963 69.837 68.868 0.010 0.000 0.881 173 T HN -0.625 7.514 8.240 0.027 0.117 0.461 174 L N 2.562 123.812 121.223 0.046 0.000 2.540 174 L HA -0.135 4.226 4.340 0.035 0.000 0.276 174 L C -0.452 176.436 176.870 0.029 0.000 1.212 174 L CA 0.276 55.147 54.840 0.051 0.000 0.893 174 L CB 0.936 43.063 42.059 0.113 0.000 1.138 174 L HN -0.741 7.457 8.230 0.057 0.067 0.491 175 R N 5.060 125.568 120.500 0.014 0.000 2.296 175 R HA -0.057 4.283 4.340 0.001 0.000 0.323 175 R C -0.732 175.561 176.300 -0.012 0.000 1.067 175 R CA 0.129 56.230 56.100 0.001 0.000 0.946 175 R CB 0.096 30.397 30.300 0.001 0.000 0.991 175 R HN 0.241 8.521 8.270 0.015 0.000 0.448 176 S N 5.423 121.108 115.700 -0.025 0.000 2.395 176 S HA 0.165 4.610 4.470 -0.041 0.000 0.207 176 S C -0.973 173.605 174.600 -0.036 0.000 1.454 176 S CA -0.004 58.169 58.200 -0.045 0.000 1.211 176 S CB -0.247 62.901 63.200 -0.087 0.000 1.093 176 S HN 0.452 8.751 8.310 -0.020 0.000 0.472 177 G N 3.554 112.338 108.800 -0.026 0.000 2.351 177 G HA2 -0.128 3.819 3.960 -0.021 0.000 0.353 177 G HA3 -0.128 3.820 3.960 -0.019 0.000 0.353 177 G C -3.241 171.652 174.900 -0.012 0.000 1.358 177 G CA -0.669 44.419 45.100 -0.020 0.000 0.995 177 G HN -0.341 7.936 8.290 -0.023 0.000 0.611 178 P HA 0.371 4.787 4.420 -0.006 0.000 0.272 178 P C -0.880 176.419 177.300 -0.003 0.000 1.240 178 P CA -0.564 62.533 63.100 -0.006 0.000 0.791 178 P CB 1.040 32.737 31.700 -0.005 0.000 0.978 179 S N -0.509 115.190 115.700 -0.002 0.000 2.566 179 S HA -0.020 4.451 4.470 0.001 0.000 0.234 179 S C 0.693 175.293 174.600 0.001 0.000 1.075 179 S CA 0.648 58.848 58.200 0.000 0.000 0.926 179 S CB 0.334 63.534 63.200 0.001 0.000 0.811 179 S HN -0.108 8.201 8.310 -0.002 0.000 0.518 180 S N 3.364 119.065 115.700 0.001 0.000 2.629 180 S HA -0.022 4.449 4.470 0.002 0.000 0.302 180 S C 0.753 175.354 174.600 0.002 0.000 1.244 180 S CA 0.227 58.428 58.200 0.001 0.000 1.098 180 S CB 0.729 63.929 63.200 0.000 0.000 0.858 180 S HN -0.444 7.866 8.310 -0.000 0.000 0.502 181 G N 0.000 108.802 108.800 0.003 0.000 5.446 181 G HA2 0.000 nan 3.960 nan 0.000 0.244 181 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 181 G CA 0.000 45.102 45.100 0.004 0.000 0.502 181 G HN 0.000 8.292 8.290 0.003 0.000 0.925